CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-5226.876132
Energy at 298.15K	-5226.886291
HF Energy	-5226.876132
Nuclear repulsion energy	416.462117

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3003	0.00
2	A_g	1497	1441	0.00
3	A_g	1304	1256	0.00
4	A_g	1079	1039	0.00
5	A_g	668	643	0.00
6	A_g	189	182	0.00
7	A_u	3204	3085	2.06
8	A_u	1126	1084	5.69
9	A_u	765	736	6.71
10	A_u	109	105	4.36
11	B_g	3181	3062	0.00
12	B_g	1303	1254	0.00
13	B_g	958	923	0.00
14	B_u	3127	3011	9.57
15	B_u	1491	1436	9.33
16	B_u	1230	1184	59.76
17	B_u	595	573	75.93
18	B_u	179	173	7.68

Unscaled Zero Point Vibrational Energy (zpe) 12562.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12093.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
0.95073	0.01960	0.01935

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.569	0.000
C2	-0.492	-0.569	0.000
Br3	-0.492	2.270	0.000
Br4	0.492	-2.270	0.000
H5	1.117	0.575	0.890
H6	1.117	0.575	-0.890
H7	-1.117	-0.575	0.890
H8	-1.117	-0.575	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5049	1.9647	2.8393	1.0877	1.0877	2.1658	2.1658
C2	1.5049		2.8393	1.9647	2.1658	2.1658	1.0877	1.0877
Br3	1.9647	2.8393		4.6452	2.5004	2.5004	3.0461	3.0461
Br4	2.8393	1.9647	4.6452		3.0461	3.0461	2.5004	2.5004
H5	1.0877	2.1658	2.5004	3.0461		1.7809	2.5123	3.0795
H6	1.0877	2.1658	2.5004	3.0461	1.7809		3.0795	2.5123
H7	2.1658	1.0877	3.0461	2.5004	2.5123	3.0795		1.7809
H8	2.1658	1.0877	3.0461	2.5004	3.0795	2.5123	1.7809

picture of Ethane, 1,2-dibromo- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.118	C1	C2	H7	112.311
C1	C2	H8	112.311	C2	C1	Br3	109.118
C2	C1	H5	112.311	C2	C1	H6	112.311
Br3	C1	H5	106.429	Br3	C1	H6	106.429
Br4	C2	H7	106.429	Br4	C2	H8	106.429
H5	C1	H6	109.897	H7	C2	H8	109.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	-0.536
3	Br	-0.039
4	Br	-0.039
5	H	0.288
6	H	0.288
7	H	0.288
8	H	0.288

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.775	1.261	0.000
y	1.261	-55.784	0.000
z	0.000	0.000	-49.445

Traceless
	x	y	z
x	3.839	1.261	0.000
y	1.261	-6.674	0.000
z	0.000	0.000	2.835

Polar
3z²-r²	5.669
x²-y²	7.009
xy	1.261
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.670	-2.108	0.000
y	-2.108	12.832	0.000
z	0.000	0.000	5.407

<r²> (average value of r²) Å²

<r²>	425.957
(<r²>)^1/2	20.639

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-5226.872258
Energy at 298.15K
HF Energy	-5226.872258
Nuclear repulsion energy	449.558854

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3041	0.09
2	A	3099	2983	19.44
3	A	1476	1421	1.41
4	A	1327	1277	24.91
5	A	1211	1165	3.04
6	A	1047	1008	0.45
7	A	916	881	9.89
8	A	562	541	8.47
9	A	230	221	1.16
10	A	79	76	0.22
11	B	3173	3055	3.08
12	B	3090	2974	2.84
13	B	1470	1415	14.39
14	B	1296	1247	70.02
15	B	1139	1097	3.96
16	B	854	822	24.33
17	B	596	574	16.83
18	B	357	344	6.69

Unscaled Zero Point Vibrational Energy (zpe) 12539.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12071.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
0.25533	0.03029	0.02785

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.687	1.177
C2	-0.308	-0.687	1.177
Br3	-0.308	1.815	-0.293
Br4	0.308	-1.815	-0.293
H5	0.026	1.212	2.092
H6	1.394	0.649	1.106
H7	-0.026	-1.212	2.092
H8	-1.394	-0.649	1.106

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5065	1.9533	2.9026	1.0915	1.0884	2.1340	2.1651
C2	1.5065		2.9026	1.9533	2.1340	2.1651	1.0915	1.0884
Br3	1.9533	2.9026		3.6828	2.4827	2.4928	3.8641	3.0345
Br4	2.9026	1.9533	3.6828		3.8641	3.0345	2.4827	2.4928
H5	1.0915	2.1340	2.4827	3.8641		1.7778	2.4240	2.5396
H6	1.0884	2.1651	2.4928	3.0345	1.7778		2.5396	3.0749
H7	2.1340	1.0915	3.8641	2.4827	2.4240	2.5396		1.7778
H8	2.1651	1.0884	3.0345	2.4928	2.5396	3.0749	1.7778

picture of Ethane, 1,2-dibromo- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.436	C1	C2	H7	109.415
C1	C2	H8	112.100	C2	C1	Br3	113.436
C2	C1	H5	109.415	C2	C1	H6	112.100
Br3	C1	H5	105.749	Br3	C1	H6	106.593
Br4	C2	H7	105.749	Br4	C2	H8	106.593
H5	C1	H6	109.284	H7	C2	H8	109.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.535
2	C	-0.535
3	Br	-0.027
4	Br	-0.027
5	H	0.275
6	H	0.287
7	H	0.275
8	H	0.287

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.699	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.180	0.849	0.000
y	0.849	-53.792	0.000
z	0.000	0.000	-44.895

Traceless
	x	y	z
x	0.163	0.849	0.000
y	0.849	-6.754	0.000
z	0.000	0.000	6.591

Polar
3z²-r²	13.182
x²-y²	4.612
xy	0.849
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.897	-0.822	0.000
y	-0.822	9.314	0.000
z	0.000	0.000	8.138

<r²> (average value of r²) Å²

<r²>	316.452
(<r²>)^1/2	17.789

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)